GENERAL INFO

Title: 000063789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.869368270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4251 1.8071 0.0021 2.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7813 -116.1724 -105.4488 10.8802 0.0745 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -960.869367700 Eh
Zero-point correction 0.214692 Eh
Thermal correction to Energy 0.230919 Eh
Thermal correction to Enthalpy 0.231863 Eh
Thermal correction to Gibbs Free Energy 0.169228 Eh
Sum of electronic and zero-point Energies -960.654676 Eh
Sum of electronic and thermal Energies -960.638449 Eh
Sum of electronic and thermal Enthalpies -960.637505 Eh
Sum of electronic and thermal Free Energies -960.700140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4303 1.8029 -0.0211 2.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7920 -116.3056 -105.4538 -10.8432 0.0914 0.3319

Report data Creative Commons License
This HTML file Creative Commons License